Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/93968
Title: Tunable ionic and electronic conduction of lithium nitride via phosphorus and arsenic substitution : a first-principles study
Authors: Wu, Shunnian
Neo, Su San
Dong, Zhili
Boey, Freddy Yin Chiang
Wu, Ping
Keywords: DRNTU::Engineering::Materials::Energy materials
Issue Date: 2010
Source: Wu, S., Neo, S. S., Dong, Z., Boey, F. Y. C., & Wu, P. (2010). Tunable Ionic and Electronic Conduction of Lithium Nitride via Phosphorus and Arsenic Substitution: A First-Principles Study. The Journal of Physical Chemistry C, 114 (39), 16706–16709.
Series/Report no.: Journal of physical chemstry C
Abstract: We investigated the electronic structure and transport properties of phosphorus- and arsenic-substituted Li3N using first-principles methods. It is found that both P and As partial substitution reduce Li vacancy formation energy, without appreciable alteration of energy band gap, indicating an improvement in ionic conduction. But a full substitution of P and As results in variation of crystal structure from the space group P6/mmm to P63/mmc, and the energy band gaps of Li3P and Li3As are reduced to 0.72 and 0.65 eV, respectively, in comparison with 1.14 eV of Li3N. A full substitution also brings about an increase of Li vacancy formation energies, suggesting degradation in ionic conduction. Our calculations suggest that it would be viable to achieve balanced electronic and ionic conduction of Li3N by controlled P and As partial substitution.
URI: https://hdl.handle.net/10356/93968
http://hdl.handle.net/10220/7396
DOI: 10.1021/jp1045047
Rights: © 2010 American Chemical Society
Fulltext Permission: none
Fulltext Availability: No Fulltext
Appears in Collections:MSE Journal Articles

SCOPUSTM   
Citations

3
checked on Jun 18, 2020

WEB OF SCIENCETM
Citations

3
checked on Oct 20, 2020

Page view(s)

710
checked on Oct 20, 2020

Google ScholarTM

Check

Altmetric


Plumx

Items in DR-NTU are protected by copyright, with all rights reserved, unless otherwise indicated.